2,3,6-trimethyl-4H-triazin-2-ium

C6H12N3+ — CID 90878184

IUPAC2,3,6-trimethyl-4H-triazin-2-ium
SMILESCC1=CCN(C)[N+](C)=N1
InChIInChI=1S/C6H12N3/c1-6-4-5-8(2)9(3)7-6/h4H,5H2,1-3H3/q+1
InChIKeyRTGGPXZRUPEZBV-UHFFFAOYSA-N
MW126.18 g/mol
LogP0.85
Rot. Bonds

About 2,3,6-trimethyl-4H-triazin-2-ium

2,3,6-trimethyl-4H-triazin-2-ium (PubChem CID 90878184) has the molecular formula C6H12N3+ and a molecular weight of 126.18 g/mol. Its IUPAC name is 2,3,6-trimethyl-4H-triazin-2-ium.

Molecular Properties

Compound Name2,3,6-trimethyl-4H-triazin-2-ium
PubChem CID90878184
Molecular FormulaC6H12N3+
Molecular Weight126.18 g/mol
Exact Mass126.10
IUPAC Name2,3,6-trimethyl-4H-triazin-2-ium
SMILESCC1=CCN(C)[N+](C)=N1
InChIInChI=1S/C6H12N3/c1-6-4-5-8(2)9(3)7-6/h4H,5H2,1-3H3/q+1
InChIKeyRTGGPXZRUPEZBV-UHFFFAOYSA-N
XLogP0.85
TPSA18.61 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,6-trimethyl-4H-triazin-2-ium?
The IUPAC name of 2,3,6-trimethyl-4H-triazin-2-ium (CID 90878184) is 2,3,6-trimethyl-4H-triazin-2-ium.
What is the SMILES notation for 2,3,6-trimethyl-4H-triazin-2-ium?
The canonical SMILES for 2,3,6-trimethyl-4H-triazin-2-ium is CC1=CCN(C)[N+](C)=N1.
What is the InChIKey of 2,3,6-trimethyl-4H-triazin-2-ium?
The InChIKey is RTGGPXZRUPEZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N3/c1-6-4-5-8(2)9(3)7-6/h4H,5H2,1-3H3/q+1.
What are the key properties of 2,3,6-trimethyl-4H-triazin-2-ium?
2,3,6-trimethyl-4H-triazin-2-ium has a molecular weight of 126.18 g/mol, XLogP of 0.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trimethyl-4H-triazin-2-ium is sourced from PubChem (CID 90878184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).